3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole

C9H13BrFN3 — CID 126982001

IUPAC3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
SMILESCC(C)(F)c1nnc(CBr)n1C1CC1
InChIInChI=1S/C9H13BrFN3/c1-9(2,11)8-13-12-7(5-10)14(8)6-3-4-6/h6H,3-5H2,1-2H3
InChIKeyXJHNHWJCWRGXIJ-UHFFFAOYSA-N
MW262.13 g/mol
LogP2.71
Rot. Bonds3

About 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole (PubChem CID 126982001) has the molecular formula C9H13BrFN3 and a molecular weight of 262.13 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
PubChem CID126982001
Molecular FormulaC9H13BrFN3
Molecular Weight262.13 g/mol
Exact Mass261.03
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole
SMILESCC(C)(F)c1nnc(CBr)n1C1CC1
InChIInChI=1S/C9H13BrFN3/c1-9(2,11)8-13-12-7(5-10)14(8)6-3-4-6/h6H,3-5H2,1-2H3
InChIKeyXJHNHWJCWRGXIJ-UHFFFAOYSA-N
XLogP2.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-4-cyclopropyl-5-(2,2-dimethylpropyl)-1,2,4-triazole
CID 115399236
(5-tert-butyl-4-cyclopropyl-1,2,4-triazol-3-yl)methanol
CID 115396350
3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole
CID 115399177
3-(bromomethyl)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399233
3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole
CID 115399261
3-(bromomethyl)-4-cyclopropyl-5-[(2,6-difluorophenyl)methyl]-1,2,4-triazole
CID 115399192
3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
CID 115399263
3-(bromomethyl)-4-cyclopropyl-5-(4-ethylphenyl)-1,2,4-triazole
CID 113302396
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
3-(bromomethyl)-4-ethyl-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115399626
3-(bromomethyl)-5-(2-chloro-4-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 106864691
3-(5-bromo-2-fluorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 113302391

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole (CID 126982001) is 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole is CC(C)(F)c1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is XJHNHWJCWRGXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrFN3/c1-9(2,11)8-13-12-7(5-10)14(8)6-3-4-6/h6H,3-5H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 262.13 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-(2-fluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 126982001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).